[CP2K-user] Calculations stopping after initial scf guess

[Hayden Brandt]

The input for the calculation is included below. Unfortunately I don't 
think I can post the full output because the file is too large. I doubt 
that this problem is a result of the system size, as the calculation 
involves just 88 atoms. I am running it on 256 cores, and the same 
calculation has finished in 63 minutes on a different cluster with the same 
number of cores. Thank you for your help.

On Tuesday, February 9, 2021 at 8:42:19 AM UTC-5 ry... at gmail.com wrote:

> Dear user,
>
> it may well be, that your calculation is too slow. Perhaps, it's a very 
> large system on the small computer. In any case, it's difficult to judge 
> without a relevant input.
>
> Yours,
>
> Vladimir
>
> вторник, 9 февраля 2021 г. в 13:38:21 UTC+1, br... at clarkson.edu: 
>
>> We are running CP2K 7.1 in parallel with an Intel installation. This is a 
>> new installation, and every calculation that we try stops before the doing 
>> any scf iterations. The last lines printed to the output file are:
>>
>>  ----------------------------------- OT 
>> ---------------------------------------
>>   Minimizer      : CG                  : conjugate gradient
>>   Preconditioner : FULL_KINETIC        : inversion of T + eS
>>   Precond_solver : DEFAULT
>>   Line search    : 2PNT                : 2 energies, one gradient
>>   stepsize       :    0.05000000                  energy_gap     :    
>> 0.00100000
>>   eps_taylor     :   0.10000E-15                  max_taylor     :        
>>      4
>>   ----------------------------------- OT 
>> ---------------------------------------
>>
>>   Step     Update method      Time    Convergence         Total energy    
>> Change
>>   
>> ------------------------------------------------------------------------------
>>
>> And then no SCF iterations are done, or at least they are not printed to 
>> the output file. SLURM does not report any errors and the job does not end 
>> even after it has stopped updating the output file. There isn't much more 
>> information available when I try running in debug mode. Is it possible that 
>> this is related to a bug in version 7.1?
>>
>
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